Structure and shock properties of amorphous silica predicted by a metal- organic framework force field

H Wang and JL Zhao and B Wang and HJ Qi and JD Shao, OPTICAL MATERIALS EXPRESS, 11, 3433-3444 (2021).

DOI: 10.1364/OME.434145

The laser damage induced by nano-absorbing centers generally results in a local high temperature and pressure environment, leading to denser phases and complex hydrodynamic processes. Here we parameterize the metal-organic framework force field to overcome the notorious unphysical agglomeration at small atomic distance in a Buckingham term. The structure and shock properties of amorphous silica are predicted well by the parameterized force field. By avoiding the Ewald summation of long- range coulomb interaction, the periodic boundary condition is not in such demand that the computational efficiency is greatly improved. The parameterized force field implicates a prospect for the atomic investigation of laser-induced hydrodynamic processes around the free surface or interface. (c) 2021 Optical Society of America under the terms of the OSA Open Access Publishing Agreement

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